2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane

C62H117NO14 — CID 169233832

IUPAC2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane
SMILESCC.CCCCCCCCCC(=O)OCC(CC)COC(=O)CCCCCCCCC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)CC(=O)OCCN(CCOC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C35H63NO10.C25H48O4.C2H6/c1-6-8-10-12-14-16-18-20-31(38)44-27-30(28-45-32(39)21-19-17-15-13-11-9-7-2)26-33(40)43-25-23-36(22-24-42-29-37)34(41)46-35(3,4)5;1-4-7-9-11-13-15-17-19-24(26)28-21-23(6-3)22-29-25(27)20-18-16-14-12-10-8-5-2;1-2/h29-30H,6-28H2,1-5H3;23H,4-22H2,1-3H3;1-2H3
InChIKeyCLAXHUIPRNOVAK-UHFFFAOYSA-N
MW1100.61 g/mol
LogP15.72
Rot. Bonds50

About 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane

2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane (PubChem CID 169233832) has the molecular formula C62H117NO14 and a molecular weight of 1100.61 g/mol. Its IUPAC name is 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane.

Molecular Properties

Compound Name2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane
PubChem CID169233832
Molecular FormulaC62H117NO14
Molecular Weight1100.61 g/mol
Exact Mass1099.85
IUPAC Name2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane
SMILESCC.CCCCCCCCCC(=O)OCC(CC)COC(=O)CCCCCCCCC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)CC(=O)OCCN(CCOC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C35H63NO10.C25H48O4.C2H6/c1-6-8-10-12-14-16-18-20-31(38)44-27-30(28-45-32(39)21-19-17-15-13-11-9-7-2)26-33(40)43-25-23-36(22-24-42-29-37)34(41)46-35(3,4)5;1-4-7-9-11-13-15-17-19-24(26)28-21-23(6-3)22-29-25(27)20-18-16-14-12-10-8-5-2;1-2/h29-30H,6-28H2,1-5H3;23H,4-22H2,1-3H3;1-2H3
InChIKeyCLAXHUIPRNOVAK-UHFFFAOYSA-N
XLogP15.72
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.61
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
CID 138657931
tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 162255791
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
CID 168884640
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
CID 169291299
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
CID 169291244
nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate
CID 169059656
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane
CID 169233829
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109

Frequently Asked Questions

What is the IUPAC name of 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane?
The IUPAC name of 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane (CID 169233832) is 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane.
What is the SMILES notation for 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane?
The canonical SMILES for 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane is CC.CCCCCCCCCC(=O)OCC(CC)COC(=O)CCCCCCCCC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)CC(=O)OCCN(CCOC=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane?
The InChIKey is CLAXHUIPRNOVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63NO10.C25H48O4.C2H6/c1-6-8-10-12-14-16-18-20-31(38)44-27-30(28-45-32(39)21-19-17-15-13-11-9-7-2)26-33(40)43-25-23-36(22-24-42-29-37)34(41)46-35(3,4)5;1-4-7-9-11-13-15-17-19-24(26)28-21-23(6-3)22-29-25(27)20-18-16-14-12-10-8-5-2;1-2/h29-30H,6-28H2,1-5H3;23H,4-22H2,1-3H3;1-2H3.
What are the key properties of 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane?
2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane has a molecular weight of 1100.61 g/mol, XLogP of 15.72, 50 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decanoyloxymethyl)butyl decanoate;[2-(decanoyloxymethyl)-4-[2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-4-oxobutyl] decanoate;ethane is sourced from PubChem (CID 169233832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).